(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22ClNO6S — CID 59739811

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-11-5-7-12(8-6-11)30-16-9-23(14-4-2-3-13(22)17(14)16)21-20(27)19(26)18(25)15(10-24)29-21/h2-9,15,18-21,24-27H,10H2,1H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyIGTBAIVLCONBSG-CMWLGVBASA-N
MW451.93 g/mol
LogP2.43
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739811) has the molecular formula C21H22ClNO6S and a molecular weight of 451.93 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739811
Molecular FormulaC21H22ClNO6S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-11-5-7-12(8-6-11)30-16-9-23(14-4-2-3-13(22)17(14)16)21-20(27)19(26)18(25)15(10-24)29-21/h2-9,15,18-21,24-27H,10H2,1H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyIGTBAIVLCONBSG-CMWLGVBASA-N
XLogP2.43
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740293
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739868
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740161
(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739981
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740362
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
CID 59739989
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740377
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739873

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739811) is (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IGTBAIVLCONBSG-CMWLGVBASA-N. The full InChI is InChI=1S/C21H22ClNO6S/c1-28-11-5-7-12(8-6-11)30-16-9-23(14-4-2-3-13(22)17(14)16)21-20(27)19(26)18(25)15(10-24)29-21/h2-9,15,18-21,24-27H,10H2,1H3/t15-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 451.93 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).